3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methoxybenzene-1,3-diamine

C13H18N4O — CID 112668298

IUPAC3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(NCc2cn(C)nc2C)c1
InChIInChI=1S/C13H18N4O/c1-9-10(8-17(2)16-9)7-15-12-4-11(14)5-13(6-12)18-3/h4-6,8,15H,7,14H2,1-3H3
InChIKeyHVUFBIIQVQOTAD-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.93
Rot. Bonds4

About 3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methoxybenzene-1,3-diamine

3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methoxybenzene-1,3-diamine (PubChem CID 112668298) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methoxybenzene-1,3-diamine
PubChem CID112668298
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(NCc2cn(C)nc2C)c1
InChIInChI=1S/C13H18N4O/c1-9-10(8-17(2)16-9)7-15-12-4-11(14)5-13(6-12)18-3/h4-6,8,15H,7,14H2,1-3H3
InChIKeyHVUFBIIQVQOTAD-UHFFFAOYSA-N
XLogP1.93
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methoxybenzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methoxybenzene-1,3-diamine?
The IUPAC name of 3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methoxybenzene-1,3-diamine (CID 112668298) is 3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methoxybenzene-1,3-diamine is COc1cc(N)cc(NCc2cn(C)nc2C)c1.
What is the InChIKey of 3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methoxybenzene-1,3-diamine?
The InChIKey is HVUFBIIQVQOTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-9-10(8-17(2)16-9)7-15-12-4-11(14)5-13(6-12)18-3/h4-6,8,15H,7,14H2,1-3H3.
What are the key properties of 3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methoxybenzene-1,3-diamine?
3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methoxybenzene-1,3-diamine has a molecular weight of 246.31 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methoxybenzene-1,3-diamine is sourced from PubChem (CID 112668298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).